GENERAL INFO

Title: 000150519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 12 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -919.603227719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2192 0.0069 -0.0045 0.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0602 -113.6369 -140.4528 3.4350 -0.0819 -0.2875

JOB |

Energies

Energy Value Units
SCF Done: -919.603224713 Eh
Zero-point correction 0.265938 Eh
Thermal correction to Energy 0.281147 Eh
Thermal correction to Enthalpy 0.282091 Eh
Thermal correction to Gibbs Free Energy 0.224618 Eh
Sum of electronic and zero-point Energies -919.337286 Eh
Sum of electronic and thermal Energies -919.322078 Eh
Sum of electronic and thermal Enthalpies -919.321134 Eh
Sum of electronic and thermal Free Energies -919.378607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2193 -0.0060 0.0041 0.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0344 -113.6653 -140.4560 -3.4011 -0.0032 0.0133

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